logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06036062

 MMsINC code: MMs03505817
Type: Neutral
Formula: C11H15N5
SMILES:   [nH]1c2ncnc(NC(C=C(C)C)C)c2nc1
InChI:   InChI=1/C11H15N5/c1-7(2)4-8(3)16-11-9-10(13-5-12-9)14-6-15-11/h4-6,8H,1-3H3,(H2,12,13,14,15,16)/t8-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=38.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -3.0639  SlogP: 2.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131625  Sterimol/B1: 2.29173  Sterimol/B2: 3.55286  Sterimol/B3: 5.39943
  Sterimol/B4: 5.58469  Sterimol/L: 13.4938 
 
 Surface and Volume Properties
  Accessible surface: 455.283  Positive charged surface: 349.981  Negative charged surface: 105.302  Volume: 219.875
  Hydrophobic surface: 303.509  Hydrophilic surface: 151.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.